#mg 8/3/06 & 8/7/06
# from hmb; for his met hemes
# allows sg is a ligand; used for hemes
# check reaction field energy; 
# hard charge for hemes (+2 or 3 or Fe =0.25 on heme N's); standard charges on His and Met
# Em at -70
#
CONFLIST HMC        HMCBK HMC01 HMC+1 

NATOM    HMCBK      0
NATOM    HMC01      78
NATOM    HMC+1      78

IATOM    HMC01 aCB  0
IATOM    HMC01 1HB  1
IATOM    HMC01 2HB  2
IATOM    HMC01 aCG  3
IATOM    HMC01 1HG  4
IATOM    HMC01 2HG  5
IATOM    HMC01 aSD  6
IATOM    HMC01 aCE  7
IATOM    HMC01 1HE  8
IATOM    HMC01 2HE  9
IATOM    HMC01 3HE  10
IATOM    HMC01 bCB  11
IATOM    HMC01 3HB  12
IATOM    HMC01 4HB  13
IATOM    HMC01 bCG  14
IATOM    HMC01 bND1 15
IATOM    HMC01 bHD1 16
IATOM    HMC01 bCE1 17
IATOM    HMC01 bHE1 18
IATOM    HMC01 bNE2 19
IATOM    HMC01 bCD2 20
IATOM    HMC01 bHD2 21
IATOM    HMC01 FE   22
IATOM    HMC01  CHA 23
IATOM    HMC01  CHB 24
IATOM    HMC01  CHC 25
IATOM    HMC01  CHD 26
IATOM    HMC01  N A 27
IATOM    HMC01  C1A 28
IATOM    HMC01  C2A 29
IATOM    HMC01  C3A 30
IATOM    HMC01  C4A 31
IATOM    HMC01  CMA 32
IATOM    HMC01  N B 33
IATOM    HMC01  C1B 34
IATOM    HMC01  C2B 35
IATOM    HMC01  C3B 36
IATOM    HMC01  C4B 37
IATOM    HMC01  CMB 38
IATOM    HMC01  CAB 39
IATOM    HMC01  CBB 40
IATOM    HMC01  N C 41
IATOM    HMC01  C1C 42
IATOM    HMC01  C2C 43
IATOM    HMC01  C3C 44
IATOM    HMC01  C4C 45
IATOM    HMC01  CMC 46
IATOM    HMC01  CAC 47
IATOM    HMC01  CBC 48
IATOM    HMC01  N D 49
IATOM    HMC01  C1D 50
IATOM    HMC01  C2D 51
IATOM    HMC01  C3D 52
IATOM    HMC01  C4D 53
IATOM    HMC01  CMD 54
IATOM    HMC01  HHA 55
IATOM    HMC01  HHB 56
IATOM    HMC01  HHC 57
IATOM    HMC01  HHD 58
IATOM    HMC01 1HMA 59
IATOM    HMC01 2HMA 60
IATOM    HMC01 3HMA 61
IATOM    HMC01 1HMB 62
IATOM    HMC01 2HMB 63
IATOM    HMC01 3HMB 64
IATOM    HMC01 1HBB 65
IATOM    HMC01 2HBB 66
IATOM    HMC01 3HBB 67
IATOM    HMC01 1HMC 68
IATOM    HMC01 2HMC 69
IATOM    HMC01 3HMC 70
IATOM    HMC01  HAC 71
IATOM    HMC01 1HBC 72
IATOM    HMC01 2HBC 73
IATOM    HMC01 3HBC 74
IATOM    HMC01 1HMD 75
IATOM    HMC01 2HMD 76
IATOM    HMC01 3HMD 77
IATOM    HMC+1 aCB  0
IATOM    HMC+1 1HB  1
IATOM    HMC+1 2HB  2
IATOM    HMC+1 aCG  3
IATOM    HMC+1 1HG  4
IATOM    HMC+1 2HG  5
IATOM    HMC+1 aSD  6
IATOM    HMC+1 aCE  7
IATOM    HMC+1 1HE  8
IATOM    HMC+1 2HE  9
IATOM    HMC+1 3HE  10
IATOM    HMC+1 bCB  11
IATOM    HMC+1 3HB  12
IATOM    HMC+1 4HB  13
IATOM    HMC+1 bCG  14
IATOM    HMC+1 bND1 15
IATOM    HMC+1 bHD1 16
IATOM    HMC+1 bCE1 17
IATOM    HMC+1 bHE1 18
IATOM    HMC+1 bNE2 19
IATOM    HMC+1 bCD2 20
IATOM    HMC+1 bHD2 21
IATOM    HMC+1 FE   22
IATOM    HMC+1  CHA 23
IATOM    HMC+1  CHB 24
IATOM    HMC+1  CHC 25
IATOM    HMC+1  CHD 26
IATOM    HMC+1  N A 27
IATOM    HMC+1  C1A 28
IATOM    HMC+1  C2A 29
IATOM    HMC+1  C3A 30
IATOM    HMC+1  C4A 31
IATOM    HMC+1  CMA 32
IATOM    HMC+1  N B 33
IATOM    HMC+1  C1B 34
IATOM    HMC+1  C2B 35
IATOM    HMC+1  C3B 36
IATOM    HMC+1  C4B 37
IATOM    HMC+1  CMB 38
IATOM    HMC+1  CAB 39
IATOM    HMC+1  CBB 40
IATOM    HMC+1  N C 41
IATOM    HMC+1  C1C 42
IATOM    HMC+1  C2C 43
IATOM    HMC+1  C3C 44
IATOM    HMC+1  C4C 45
IATOM    HMC+1  CMC 46
IATOM    HMC+1  CAC 47
IATOM    HMC+1  CBC 48
IATOM    HMC+1  N D 49
IATOM    HMC+1  C1D 50
IATOM    HMC+1  C2D 51
IATOM    HMC+1  C3D 52
IATOM    HMC+1  C4D 53
IATOM    HMC+1  CMD 54
IATOM    HMC+1  HHA 55
IATOM    HMC+1  HHB 56
IATOM    HMC+1  HHC 57
IATOM    HMC+1  HHD 58
IATOM    HMC+1 1HMA 59
IATOM    HMC+1 2HMA 60
IATOM    HMC+1 3HMA 61
IATOM    HMC+1 1HMB 62
IATOM    HMC+1 2HMB 63
IATOM    HMC+1 3HMB 64
IATOM    HMC+1 1HBB 65
IATOM    HMC+1 2HBB 66
IATOM    HMC+1 3HBB 67
IATOM    HMC+1 1HMC 68
IATOM    HMC+1 2HMC 69
IATOM    HMC+1 3HMC 70
IATOM    HMC+1  HAC 71
IATOM    HMC+1 1HBC 72
IATOM    HMC+1 2HBC 73
IATOM    HMC+1 3HBC 74
IATOM    HMC+1 1HMD 75
IATOM    HMC+1 2HMD 76
IATOM    HMC+1 3HMD 77

ATOMNAME HMC01    0 aCB 
ATOMNAME HMC01    1 1HB 
ATOMNAME HMC01    2 2HB 
ATOMNAME HMC01    3 aCG 
ATOMNAME HMC01    4 1HG 
ATOMNAME HMC01    5 2HG 
ATOMNAME HMC01    6 aSD 
ATOMNAME HMC01    7 aCE 
ATOMNAME HMC01    8 1HE 
ATOMNAME HMC01    9 2HE 
ATOMNAME HMC01   10 3HE 
ATOMNAME HMC01   11 bCB 
ATOMNAME HMC01   12 3HB 
ATOMNAME HMC01   13 4HB 
ATOMNAME HMC01   14 bCG 
ATOMNAME HMC01   15 bND1
ATOMNAME HMC01   16 bHD1
ATOMNAME HMC01   17 bCE1
ATOMNAME HMC01   18 bHE1
ATOMNAME HMC01   19 bNE2
ATOMNAME HMC01   20 bCD2
ATOMNAME HMC01   21 bHD2
ATOMNAME HMC01   22 FE  
ATOMNAME HMC01   23  CHA
ATOMNAME HMC01   24  CHB
ATOMNAME HMC01   25  CHC
ATOMNAME HMC01   26  CHD
ATOMNAME HMC01   27  N A
ATOMNAME HMC01   28  C1A
ATOMNAME HMC01   29  C2A
ATOMNAME HMC01   30  C3A
ATOMNAME HMC01   31  C4A
ATOMNAME HMC01   32  CMA
ATOMNAME HMC01   33  N B
ATOMNAME HMC01   34  C1B
ATOMNAME HMC01   35  C2B
ATOMNAME HMC01   36  C3B
ATOMNAME HMC01   37  C4B
ATOMNAME HMC01   38  CMB
ATOMNAME HMC01   39  CAB
ATOMNAME HMC01   40  CBB
ATOMNAME HMC01   41  N C
ATOMNAME HMC01   42  C1C
ATOMNAME HMC01   43  C2C
ATOMNAME HMC01   44  C3C
ATOMNAME HMC01   45  C4C
ATOMNAME HMC01   46  CMC
ATOMNAME HMC01   47  CAC
ATOMNAME HMC01   48  CBC
ATOMNAME HMC01   49  N D
ATOMNAME HMC01   50  C1D
ATOMNAME HMC01   51  C2D
ATOMNAME HMC01   52  C3D
ATOMNAME HMC01   53  C4D
ATOMNAME HMC01   54  CMD
ATOMNAME HMC01   55  HHA
ATOMNAME HMC01   56  HHB
ATOMNAME HMC01   57  HHC
ATOMNAME HMC01   58  HHD
ATOMNAME HMC01   59 1HMA
ATOMNAME HMC01   60 2HMA
ATOMNAME HMC01   61 3HMA
ATOMNAME HMC01   62 1HMB
ATOMNAME HMC01   63 2HMB
ATOMNAME HMC01   64 3HMB
ATOMNAME HMC01   65 1HBB
ATOMNAME HMC01   66 2HBB
ATOMNAME HMC01   67 3HBB
ATOMNAME HMC01   68 1HMC
ATOMNAME HMC01   69 2HMC
ATOMNAME HMC01   70 3HMC
ATOMNAME HMC01   71  HAC
ATOMNAME HMC01   72 1HBC
ATOMNAME HMC01   73 2HBC
ATOMNAME HMC01   74 3HBC
ATOMNAME HMC01   75 1HMD
ATOMNAME HMC01   76 2HMD
ATOMNAME HMC01   77 3HMD
ATOMNAME HMC+1    0 aCB 
ATOMNAME HMC+1    1 1HB 
ATOMNAME HMC+1    2 2HB 
ATOMNAME HMC+1    3 aCG 
ATOMNAME HMC+1    4 1HG 
ATOMNAME HMC+1    5 2HG 
ATOMNAME HMC+1    6 aSD 
ATOMNAME HMC+1    7 aCE 
ATOMNAME HMC+1    8 1HE 
ATOMNAME HMC+1    9 2HE 
ATOMNAME HMC+1   10 3HE 
ATOMNAME HMC+1   11 bCB 
ATOMNAME HMC+1   12 3HB 
ATOMNAME HMC+1   13 4HB 
ATOMNAME HMC+1   14 bCG 
ATOMNAME HMC+1   15 bND1
ATOMNAME HMC+1   16 bHD1
ATOMNAME HMC+1   17 bCE1
ATOMNAME HMC+1   18 bHE1
ATOMNAME HMC+1   19 bNE2
ATOMNAME HMC+1   20 bCD2
ATOMNAME HMC+1   21 bHD2
ATOMNAME HMC+1   22 FE  
ATOMNAME HMC+1   23  CHA
ATOMNAME HMC+1   24  CHB
ATOMNAME HMC+1   25  CHC
ATOMNAME HMC+1   26  CHD
ATOMNAME HMC+1   27  N A
ATOMNAME HMC+1   28  C1A
ATOMNAME HMC+1   29  C2A
ATOMNAME HMC+1   30  C3A
ATOMNAME HMC+1   31  C4A
ATOMNAME HMC+1   32  CMA
ATOMNAME HMC+1   33  N B
ATOMNAME HMC+1   34  C1B
ATOMNAME HMC+1   35  C2B
ATOMNAME HMC+1   36  C3B
ATOMNAME HMC+1   37  C4B
ATOMNAME HMC+1   38  CMB
ATOMNAME HMC+1   39  CAB
ATOMNAME HMC+1   40  CBB
ATOMNAME HMC+1   41  N C
ATOMNAME HMC+1   42  C1C
ATOMNAME HMC+1   43  C2C
ATOMNAME HMC+1   44  C3C
ATOMNAME HMC+1   45  C4C
ATOMNAME HMC+1   46  CMC
ATOMNAME HMC+1   47  CAC
ATOMNAME HMC+1   48  CBC
ATOMNAME HMC+1   49  N D
ATOMNAME HMC+1   50  C1D
ATOMNAME HMC+1   51  C2D
ATOMNAME HMC+1   52  C3D
ATOMNAME HMC+1   53  C4D
ATOMNAME HMC+1   54  CMD
ATOMNAME HMC+1   55  HHA
ATOMNAME HMC+1   56  HHB
ATOMNAME HMC+1   57  HHC
ATOMNAME HMC+1   58  HHD
ATOMNAME HMC+1   59 1HMA
ATOMNAME HMC+1   60 2HMA
ATOMNAME HMC+1   61 3HMA
ATOMNAME HMC+1   62 1HMB
ATOMNAME HMC+1   63 2HMB
ATOMNAME HMC+1   64 3HMB
ATOMNAME HMC+1   65 1HBB
ATOMNAME HMC+1   66 2HBB
ATOMNAME HMC+1   67 3HBB
ATOMNAME HMC+1   68 1HMC
ATOMNAME HMC+1   69 2HMC
ATOMNAME HMC+1   70 3HMC
ATOMNAME HMC+1   71  HAC
ATOMNAME HMC+1   72 1HBC
ATOMNAME HMC+1   73 2HBC
ATOMNAME HMC+1   74 3HBC
ATOMNAME HMC+1   75 1HMD
ATOMNAME HMC+1   76 2HMD
ATOMNAME HMC+1   77 3HMD


# Made by Junjun Mao 7/11/03
#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   HMC01      0
PKA      HMC01      0.0
ELECTRON HMC01      0
EM       HMC01      0.0
RXN      HMC01      -0.47

PROTON   HMC+1      0
PKA      HMC+1      0.0
ELECTRON HMC+1      -1
EM       HMC+1      -70.0  
RXN      HMC+1      -10.95

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#MET
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC01 aCB  sp3       0    aCG  0     1HB 0    2HB  LIG   CA
CONNECT  HMC01 1HB  s         0    aCB
CONNECT  HMC01 2HB  s         0    aCB
CONNECT  HMC01 aCG  sp3       0    aCB  0     aSD  0   1HG 0      2HG
CONNECT  HMC01 1HG  s         0    aCG
CONNECT  HMC01 2HG  s         0    aCG
CONNECT  HMC01 aSD  sp3       0    aCG  0     aCE
CONNECT  HMC01 aCE  sp3       0    aSD  0     1HE 0    2HE  0     3HE
CONNECT  HMC01 1HE  s         0    aCE
CONNECT  HMC01 2HE  s         0    aCE
CONNECT  HMC01 3HE  s         0    aCE
#HIS
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC01 bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  HMC01 3HB  s         0    bCB
CONNECT  HMC01 4HB  s         0    bCB
CONNECT  HMC01 bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  HMC01 bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  HMC01 bHD1 s         0    bND1
CONNECT  HMC01 bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  HMC01 bHE1 s         0    bCE1
CONNECT  HMC01 bNE2 sp2       0    bCE1 0    bCD2 0    FE
CONNECT  HMC01 bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  HMC01 bHD2 s         0    bCD2
#HEM
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    bNE2 0    aSD
CONNECT  HMC01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HMC01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HMC01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HMC01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HMC01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HMC01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HMC01  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HMC01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HMC01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HMC01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  HMC01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HMC01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HMC01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HMC01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HMC01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HMC01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC01  CAB sp2       0     C3B 0     CBB LIG   SG
CONNECT  HMC01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HMC01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HMC01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HMC01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HMC01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HMC01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HMC01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HMC01  CAC sp2       0     C3C 0     CBC LIG   SG                 #not hac on 8/7/06
CONNECT  HMC01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HMC01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HMC01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HMC01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HMC01  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HMC01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HMC01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HMC01  HHA s         0     CHA
CONNECT  HMC01  HHB s         0     CHB
CONNECT  HMC01  HHC s         0     CHC
CONNECT  HMC01  HHD s         0     CHD
CONNECT  HMC01 1HMA s         0     CMA
CONNECT  HMC01 2HMA s         0     CMA
CONNECT  HMC01 3HMA s         0     CMA
CONNECT  HMC01 1HMB s         0     CMB
CONNECT  HMC01 2HMB s         0     CMB
CONNECT  HMC01 3HMB s         0     CMB
CONNECT  HMC01 1HBB s         0     CBB
CONNECT  HMC01 2HBB s         0     CBB
CONNECT  HMC01 3HBB s         0     CBB
CONNECT  HMC01 1HMC s         0     CMC
CONNECT  HMC01 2HMC s         0     CMC
CONNECT  HMC01 3HMC s         0     CMC
CONNECT  HMC01  HAC s         0     CAC
CONNECT  HMC01 1HBC s         0     CBC
CONNECT  HMC01 2HBC s         0     CBC
CONNECT  HMC01 3HBC s         0     CBC
CONNECT  HMC01 1HMD s         0     CMD
CONNECT  HMC01 2HMD s         0     CMD
CONNECT  HMC01 3HMD s         0     CMD

#MET
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC+1 aCB  sp3       0    aCG  0     1HB 0    2HB  LIG   CA
CONNECT  HMC+1 1HB  s         0    aCB
CONNECT  HMC+1 2HB  s         0    aCB
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC+1 aCG  sp3       0    aCB  0     aSD  0   1HG  0    2HG
CONNECT  HMC+1 1HG  s         0    aCG
CONNECT  HMC+1 2HG  s         0    aCG
CONNECT  HMC+1 aSD  sp3       0    aCG  0     aCE
CONNECT  HMC+1 aCE  sp3       0    aSD  0     1HE 0    2HE  0    3HE
CONNECT  HMC+1 1HE  s         0    aCE
CONNECT  HMC+1 2HE  s         0    aCE
CONNECT  HMC+1 3HE  s         0    aCE
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC+1 bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  HMC+1 3HB  s         0    bCB
CONNECT  HMC+1 4HB  s         0    bCB
#HIS
CONNECT  HMC+1 bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  HMC+1 bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  HMC+1 bHD1 s         0    bND1
CONNECT  HMC+1 bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  HMC+1 bHE1 s         0    bCE1
CONNECT  HMC+1 bNE2 sp2       0    bCE1 0    bCD2 0    FE
CONNECT  HMC+1 bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  HMC+1 bHD2 s         0    bCD2
#HEM
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    bNE2 0    aSD
CONNECT  HMC+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HMC+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HMC+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HMC+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HMC+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HMC+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HMC+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HMC+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HMC+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HMC+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  HMC+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HMC+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HMC+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HMC+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HMC+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HMC+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMC+1  CAB sp2       0     C3B 0     CBB LIG   SG
CONNECT  HMC+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HMC+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HMC+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HMC+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HMC+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HMC+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HMC+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HMC+1  CAC sp2       0     C3C 0     CBC LIG   SG                 #not hac on 8/7/06
CONNECT  HMC+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HMC+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HMC+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HMC+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HMC+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HMC+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HMC+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HMC+1  HHA s         0     CHA
CONNECT  HMC+1  HHB s         0     CHB
CONNECT  HMC+1  HHC s         0     CHC
CONNECT  HMC+1  HHD s         0     CHD
CONNECT  HMC+1 1HMA s         0     CMA
CONNECT  HMC+1 2HMA s         0     CMA
CONNECT  HMC+1 3HMA s         0     CMA
CONNECT  HMC+1 1HMB s         0     CMB
CONNECT  HMC+1 2HMB s         0     CMB
CONNECT  HMC+1 3HMB s         0     CMB
CONNECT  HMC+1 1HBB s         0     CBB
CONNECT  HMC+1 2HBB s         0     CBB
CONNECT  HMC+1 3HBB s         0     CBB
CONNECT  HMC+1 1HMC s         0     CMC
CONNECT  HMC+1 2HMC s         0     CMC
CONNECT  HMC+1 3HMC s         0     CMC
CONNECT  HMC+1  HAC s         0     CAC
CONNECT  HMC+1 1HBC s         0     CBC
CONNECT  HMC+1 2HBC s         0     CBC
CONNECT  HMC+1 3HBC s         0     CBC
CONNECT  HMC+1 1HMD s         0     CMD
CONNECT  HMC+1 2HMD s         0     CMD
CONNECT  HMC+1 3HMD s         0     CMD

#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
LIG_CONN HMC01 1    FE   HISLG  ND

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
#MET
RADIUS   HMC   aCB  2.00
RADIUS   HMC   1HB  0.00
RADIUS   HMC   2HB  0.00
RADIUS   HMC   aCG  2.00
RADIUS   HMC   1HG  0.00
RADIUS   HMC   2HG  0.00
RADIUS   HMC   aSD  1.85
RADIUS   HMC   aCE  2.00
RADIUS   HMC   1HE  0.00
RADIUS   HMC   2HE  0.00
RADIUS   HMC   3HE  0.00
#HIS
RADIUS   HMC   bCB  2.00
RADIUS   HMC   3HB  1.00
RADIUS   HMC   4HB  1.00
RADIUS   HMC   bCG  1.70
RADIUS   HMC   bND1 1.50
RADIUS   HMC   bHD1 1.00
RADIUS   HMC   bCE1 1.70
RADIUS   HMC   bHE1 1.00
RADIUS   HMC   bNE2 1.50
RADIUS   HMC   bCD2 1.70
RADIUS   HMC   bHD2 1.00
#HEM
RADIUS   HMC   FE   1.45
RADIUS   HMC    CAB 1.80
RADIUS   HMC    CBB 1.80
RADIUS   HMC    CHA 1.80
RADIUS   HMC    CHB 1.80
RADIUS   HMC    CHC 1.80
RADIUS   HMC    CHD 1.80
RADIUS   HMC    N A 1.50
RADIUS   HMC    C1A 1.80
RADIUS   HMC    C2A 1.80
RADIUS   HMC    C3A 1.80
RADIUS   HMC    C4A 1.80
RADIUS   HMC    CMA 1.80
RADIUS   HMC    N B 1.50
RADIUS   HMC    C1B 1.80
RADIUS   HMC    C2B 1.80
RADIUS   HMC    C3B 1.80
RADIUS   HMC    C4B 1.80
RADIUS   HMC    CMB 1.80
RADIUS   HMC    N C 1.50
RADIUS   HMC    C1C 1.80
RADIUS   HMC    C2C 1.80
RADIUS   HMC    C3C 1.80
RADIUS   HMC    C4C 1.80
RADIUS   HMC    CMC 1.80
RADIUS   HMC    N D 1.50
RADIUS   HMC    C1D 1.80
RADIUS   HMC    C2D 1.80
RADIUS   HMC    C3D 1.80
RADIUS   HMC    C4D 1.80
RADIUS   HMC    CMD 1.80
RADIUS   HMC    CAC 1.70
RADIUS   HMC    CBC 1.70
RADIUS   HMC    HHA 1.00
RADIUS   HMC    HHB 1.00
RADIUS   HMC    HHC 1.00
RADIUS   HMC    HHD 1.00
RADIUS   HMC   1HMA 1.00
RADIUS   HMC   2HMA 1.00
RADIUS   HMC   3HMA 1.00
RADIUS   HMC   1HMB 1.00
RADIUS   HMC   2HMB 1.00
RADIUS   HMC   3HMB 1.00
RADIUS   HMC   1HAB 1.00
RADIUS   HMC   2HAB 1.00
RADIUS   HMC   1HBB 1.00
RADIUS   HMC   2HBB 1.00
RADIUS   HMC   3HBB 1.00
RADIUS   HMC   1HMC 1.00
RADIUS   HMC   2HMC 1.00
RADIUS   HMC   3HMC 1.00
RADIUS   HMC    HAC 1.00
RADIUS   HMC   1HBC 1.00
RADIUS   HMC   2HBC 1.00
RADIUS   HMC   3HBC 1.00
RADIUS   HMC   1HMD 1.00
RADIUS   HMC   2HMD 1.00
RADIUS   HMC   3HMD 1.00
RADIUS   HMC   aCB  2.00
RADIUS   HMC   1HB  1.00
RADIUS   HMC   2HB  1.00

#MET
CHARGE   HMC01 aCG    0.060
CHARGE   HMC01 aSD   -0.120
CHARGE   HMC01 aCE    0.060
#HIS
CHARGE   HMC01 bCB    0.125
CHARGE   HMC01 bCG    0.155
CHARGE   HMC01 bNE2  -0.560
CHARGE   HMC01 bCE1   0.155
CHARGE   HMC01 bHE1   0.125
CHARGE   HMC01 bND1  -0.400
CHARGE   HMC01 bHD1   0.400
CHARGE   HMC01 bCD2  -0.125
CHARGE   HMC01 bHD2   0.125
#HEM
CHARGE   HMC01 FE     2.00
CHARGE   HMC01  N A  -0.50
CHARGE   HMC01  N B  -0.50
CHARGE   HMC01  N C  -0.50
CHARGE   HMC01  N D  -0.50

#HIS
CHARGE   HMC+1 bCB    0.125
CHARGE   HMC+1 bCG    0.155
CHARGE   HMC+1 bNE2  -0.560
CHARGE   HMC+1 bCE1   0.155
CHARGE   HMC+1 bHE1   0.125
CHARGE   HMC+1 bND1  -0.400
CHARGE   HMC+1 bHD1   0.400
CHARGE   HMC+1 bCD2  -0.125
CHARGE   HMC+1 bHD2   0.125
#HEM
CHARGE   HMC+1 FE     3.00
CHARGE   HMC+1  N A  -0.50
CHARGE   HMC+1  N B  -0.50
CHARGE   HMC+1  N C  -0.50
CHARGE   HMC+1  N D  -0.50

#RADIUS   BKB    CA    1.80            #repair mg 7/28 #moved to bkb.tpl
#RADIUS   BKB    C     1.80            #repair mg 7/28 #moved to bkb.tpl
#RADIUS   BKB    O     1.52            #repair mg 7/28 #moved to bkb.tpl

TORSION  HMC01 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  HMC01 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  HMC01 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  HMC01 1HMC  CMC  C2C  C1C  f        0.0         3    180.00    # to keep clash from 3HBC and 2HMC mg 7/06
TORSION  HMC01 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  HMC01 1HMD  CMD  C2D  C1D  f        0.0         3      0.00
TORSION  BKBBK  H    N    CA   C    f        0.0         2    180.00
TORSION  HMC01 1HB  aCB  aCG  aSD   f        0.0         3      0.00
TORSION  HMC01 1HE  aCE  aSD  aCG   f        0.0         3      0.00

